CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50706_s0_t0 (14499)

Formula C₄H₉NOS

MW 119.18

InChIKey HVONYXQHMDPJKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.1995

PSA 57.89

MR 33.3475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.89304

PM7_Total_Energy_ev -1269.87258

PM7_Electronic_Energy_ev -5220.52904

PM7_Dipole_Debye 2.06334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 157.09

PM7_COSMO_Volue_cubic_ang 152.4

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.056872256872257

OPENEYE_Name (1~{E})-3-methylsulfanylpropanal oxime

SMILES C(=NO)CCSC

Canonical_SMILES CSCC/C=N/O

InChI 1/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3

InChI_3D 1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3/b5-3+

AuxInfo 1/0/N:2,3,1,4,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:;s1;s3;w1;s5;s2s4;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;0,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,2.1651,0;

Duplicates ChEBI50706_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.sdf

Formula	C₄H₉NOS
MW	119.18
InChIKey	HVONYXQHMDPJKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.1995
PSA	57.89
MR	33.3475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.89304
PM7_Total_Energy_ev	-1269.87258
PM7_Electronic_Energy_ev	-5220.52904
PM7_Dipole_Debye	2.06334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	157.09
PM7_COSMO_Volue_cubic_ang	152.4
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.056872256872257
OPENEYE_Name	(1~{E})-3-methylsulfanylpropanal oxime
SMILES	C(=NO)CCSC
Canonical_SMILES	CSCC/C=N/O
InChI	1/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3
InChI_3D	1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3/b5-3+
AuxInfo	1/0/N:2,3,1,4,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:;s1;s3;w1;s5;s2s4;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;0,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,2.1651,0;
Duplicates	ChEBI50706_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50706_s0_t0.sdf